N4,5-dimethyl-N4-[3-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine

• ChemBase ID: 420995
• Molecular Formular: C14H25N5
• Molecular Mass: 263.3818
• Monoisotopic Mass: 263.21099583
• SMILES: n1c(c(cnc1N)C)N(CCC(N1CCCC1)C)C
• Canonical SMILES: CC(N1CCCC1)CCN(c1nc(N)ncc1C)C
• InChI: InChI=1S/C14H25N5/c1-11-10-16-14(15)17-13(11)18(3)9-6-12(2)19-7-4-5-8-19/h10,12H,4-9H2,1-3H3,(H2,15,16,17)
• InChIKey: KOAWLUILMXZQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,5-dimethyl-N4-[3-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,5-dimethyl-N4-[3-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine
• Synonyms: N~4~,5-dimethyl-N~4~-(3-pyrrolidin-1-ylbutyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.629131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5964637
• LogD (pH = 7.4): -0.35866824
• Log P: 2.016495
• Molar Refractivity: 81.9963 cm^3
• Polarizability: 29.948895 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -1.89
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5